Frontiers of Coarse-graining

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Gregory Voth of the University of Chicago is supported by an award from the Theory, Models and Computational Methods program of the Chemistry Division for research to develop computer simulation methods for a number of highly complex systems, including living systems and a variety of artificial materials. Although the basic atomic and molecular structure of these systems is understood in a general way, it is not clear how to create accurate computer simulations of them that capture all the relevant details in a fast enough calculation to be practical. The investigators are extending their research that has already proved highly successful in developing computer simulations of a number of systems. Applications include, for example, an unraveling of the details of viral infection, the development of new materials inspired by biology, and the use of biomass and carbon sequestration to help protect the environment. The work is, thus, having an impact on the progress of science by influencing our basic understanding of the molecular structure and function of a wide array of systems. It is having a further broad impact on the training of the next generation of scientists and on broadening participation in science through the involvement in the research of students from underrepresented minority groups in Chicago.The investigators are focusing on the development and application of systematic multiscale theory and computer simulation methods. The methods being developed in this research fall in the realm of coarse-graining techniques in which conceptual advances drawn from statistical mechanics, quantum mechanics and condensed phase dynamics are combined. The objective of these new multiscale theories and simulation methods is to connect molecular behavior with phenomena occurring at significantly larger length and time scales in complex systems. The mathematical basis for this work is the statistical mechanical implementation of force-matching and related variational approaches, as well as nonequilibrium statistical mechanics and quantum mechanics. Various connected resolutions of the theoretical framework are being considered, including highly (ultra) coarse-grained, quasi-molecular coarse-grained and quantum mechanically coarse-grained scales.